ID: ALA4067765
Max Phase: Preclinical
Molecular Formula: C28H48N2O3
Molecular Weight: 460.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCc1nc(OC2CCC2)nc(OC2CCC2)c1O
Standard InChI: InChI=1S/C28H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-25-26(31)27(32-23-18-16-19-23)30-28(29-25)33-24-20-17-21-24/h23-24,31H,2-22H2,1H3
Standard InChI Key: OGUVBXIMYFXHBC-UHFFFAOYSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 460.70 | Molecular Weight (Monoisotopic): 460.3665 | AlogP: 8.07 | #Rotatable Bonds: 19 |
| Polar Surface Area: 64.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.55 | CX Basic pKa: 3.97 | CX LogP: 9.58 | CX LogD: 9.58 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.21 | Np Likeness Score: 0.15 |
References
| 1. Chevalier A, Khdour OM, Schmierer M, Bandyopadhyay I, Hecht SM.. (2017) Influence of substituent heteroatoms on the cytoprotective properties of pyrimidinol antioxidants., 25 (5): [PMID:28189395] [10.1016/j.bmc.2017.01.030] |
Source
Source(1):